Package org.openscience.cdk.math.qm
Class Orbitals
java.lang.Object
org.openscience.cdk.math.qm.Orbitals
This class represents a set of orbitals
- Author:
- Stephan Michels <stephan@vern.chem.tu-berlin.de>
- Source code:
- main
- Belongs to CDK module:
- qm
- Created on:
- 2001-06-14
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptiongetBasis()
Returns the basis set of this orbitalsGet the coefficient matrixint
Set the count of basesint
Gets the count of electrons, which occupies the orbitalsint
Returns the count of orbitalsdouble
getValue
(int index, double x, double y, double z) Get the function value of a orbital at the position (x,y,z)Get the function value of a orbitalvoid
Set a coefficient matrixvoid
setCountElectrons
(int count) Sets the count of electrons, which occupies the orbitals
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Constructor Details
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Orbitals
Constructs orbitals with a specified base set -
Orbitals
Constructs orbitals with a specified base set and a coefficient matrix
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Method Details
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setCoefficients
Set a coefficient matrix -
getCoefficients
Get the coefficient matrix -
getValue
public double getValue(int index, double x, double y, double z) Get the function value of a orbital at the position (x,y,z) -
getValues
Get the function value of a orbital -
getBasis
Returns the basis set of this orbitals -
getCountBasis
public int getCountBasis()Set the count of bases -
getCountOrbitals
public int getCountOrbitals()Returns the count of orbitals -
setCountElectrons
public void setCountElectrons(int count) Sets the count of electrons, which occupies the orbitals -
getCountElectrons
public int getCountElectrons()Gets the count of electrons, which occupies the orbitals
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